(2S)-3-(1-benzylimidazol-4-yl)-2-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid

C30H28Cl2N4O4S — CID 70338920

About (2S)-3-(1-benzylimidazol-4-yl)-2-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid

(2S)-3-(1-benzylimidazol-4-yl)-2-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid (PubChem CID 70338920) has the molecular formula C30H28Cl2N4O4S and a molecular weight of 611.55 g/mol. Its IUPAC name is (2S)-3-(1-benzylimidazol-4-yl)-2-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-(1-benzylimidazol-4-yl)-2-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid
• PubChem CID: 70338920
• Molecular Formula: C30H28Cl2N4O4S
• Molecular Weight: 611.55 g/mol
• Exact Mass: 610.12
• IUPAC Name: (2S)-3-(1-benzylimidazol-4-yl)-2-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid
• SMILES: O=C(N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)O)C1CCN(C(=O)/C=C/c2cc3ccsc3c(Cl)c2Cl)CC1
• InChI: InChI=1S/C30H28Cl2N4O4S/c31-26-21(14-22-10-13-41-28(22)27(26)32)6-7-25(37)36-11-8-20(9-12-36)29(38)34-24(30(39)40)15-23-17-35(18-33-23)16-19-4-2-1-3-5-19/h1-7,10,13-14,17-18,20,24H,8-9,11-12,15-16H2,(H,34,38)(H,39,40)/b7-6+/t24-/m0/s1
• InChIKey: KOUGKMKAZRZNQC-JXSPYEIYSA-N
• XLogP: 5.52
• TPSA: 104.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.55
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1-benzylimidazol-4-yl)-2-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-3-(1-benzylimidazol-4-yl)-2-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid (CID 70338920) is (2S)-3-(1-benzylimidazol-4-yl)-2-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-(1-benzylimidazol-4-yl)-2-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-(1-benzylimidazol-4-yl)-2-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid is O=C(N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)O)C1CCN(C(=O)/C=C/c2cc3ccsc3c(Cl)c2Cl)CC1.

What is the InChIKey of (2S)-3-(1-benzylimidazol-4-yl)-2-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid?

The InChIKey is KOUGKMKAZRZNQC-JXSPYEIYSA-N. The full InChI is InChI=1S/C30H28Cl2N4O4S/c31-26-21(14-22-10-13-41-28(22)27(26)32)6-7-25(37)36-11-8-20(9-12-36)29(38)34-24(30(39)40)15-23-17-35(18-33-23)16-19-4-2-1-3-5-19/h1-7,10,13-14,17-18,20,24H,8-9,11-12,15-16H2,(H,34,38)(H,39,40)/b7-6+/t24-/m0/s1.

What are the key properties of (2S)-3-(1-benzylimidazol-4-yl)-2-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid?

(2S)-3-(1-benzylimidazol-4-yl)-2-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid has a molecular weight of 611.55 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(1-benzylimidazol-4-yl)-2-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 70338920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).